# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
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#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_helm136_0m
_audit_creation_date             2013-08-26
_audit_creation_method           
;
  Olex2 1.2
  (compiled 2013.03.22 svn.r2654, GUI svn.r4446)
;
_chemical_name_common            ?
_chemical_name_systematic        NiLBr
_chemical_formula_moiety         'C16 H23 Br Ni O3 S2'
_chemical_formula_sum            'C16 H23 Br Ni O3 S2'
_chemical_formula_weight         466.08
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   8.5902(3)
_cell_length_b                   16.4831(6)
_cell_length_c                   25.1988(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.684(2)
_cell_angle_gamma                90
_cell_volume                     3550.4(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9735
_cell_measurement_temperature    140
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.60
_exptl_absorpt_coefficient_mu    3.589
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0733 before and 0.0606 after correction.
The Ratio of minimum to maximum transmission is 0.9015.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            34120
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.781
_diffrn_reflns_theta_min         2.471
_diffrn_ambient_temperature      140
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.957
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.957
_reflns_number_gt                7623
_reflns_number_total             9056
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 
;
 Flack x determined using 3294 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.027(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         9056
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0300
_refine_ls_restrained_S_all      0.959
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0120P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0459
_refine_ls_wR_factor_ref         0.0486
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C25(H25A,H25B), C9(H9A,H9B), C11(H11A,H11B), C27(H27A,H27B),
 C30(H30A,H30B), C32(H32A,H32B), C26(H26A,H26B), C12(H12A,H12B), C10(H10A,H10B),
  C16(H16A,H16B), C15(H15A,H15B), C3(H3A,H3B), C29(H29A,H29B), C28(H28A,H28B),
 C19(H19A,H19B), C31(H31A,H31B), C24(H24A,H24B), C14(H14A,H14B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C20(H20), C6(H6), C22(H22), C5(H5), C21(H21)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br2 Br 0.51480(5) 0.39571(2) 0.34806(2) 0.02370(11) Uani 1 1 d . . . . .
Ni1 Ni 1.05636(5) 0.38466(3) 0.53254(2) 0.01421(13) Uani 1 1 d . . . . .
Ni2 Ni 0.74502(6) 0.47430(3) 0.36885(2) 0.01434(14) Uani 1 1 d . . . . .
Br1 Br 1.28845(5) 0.30661(2) 0.54896(2) 0.02711(12) Uani 1 1 d . . . . .
S4 S 0.61337(13) 0.58591(6) 0.36012(5) 0.0183(3) Uani 1 1 d . . . . .
S3 S 0.88843(13) 0.36992(7) 0.38902(5) 0.0166(3) Uani 1 1 d . . . . .
S1 S 0.91344(13) 0.27961(6) 0.51072(5) 0.0168(2) Uani 1 1 d . . . . .
S2 S 1.18702(13) 0.49650(6) 0.54193(5) 0.0166(2) Uani 1 1 d . . . . .
C8 C 1.0360(5) 0.5737(3) 0.5353(2) 0.0180(11) Uani 1 1 d . . . . .
H8A H 1.0356 0.6042 0.5692 0.022 Uiso 1 1 calc R U . . .
H8B H 1.0568 0.6124 0.5068 0.022 Uiso 1 1 calc R U . . .
O5 O 0.7946(3) 0.42988(16) 0.17766(12) 0.0182(7) Uani 1 1 d . . . . .
O1 O 0.8896(3) 0.19179(16) 0.65818(12) 0.0201(7) Uani 1 1 d . . . . .
O3 O 1.2136(4) 0.49771(17) 0.70113(12) 0.0264(8) Uani 1 1 d . . . . .
O6 O 0.5969(4) 0.59090(17) 0.20064(13) 0.0235(7) Uani 1 1 d . . . . .
C18 C 1.0751(5) 0.5008(3) 0.39414(19) 0.0149(10) Uani 1 1 d . . . . .
C25 C 0.8860(5) 0.3013(2) 0.33319(17) 0.0174(10) Uani 1 1 d . . . . .
H25A H 0.9713 0.2612 0.3406 0.021 Uiso 1 1 calc R U . . .
H25B H 0.7858 0.2712 0.3300 0.021 Uiso 1 1 calc R U . . .
O4 O 0.9120(3) 0.27989(16) 0.24233(12) 0.0206(7) Uani 1 1 d . . . . .
C9 C 0.9143(5) 0.2122(2) 0.56762(17) 0.0171(10) Uani 1 1 d . . . . .
H9A H 0.8292 0.1720 0.5605 0.020 Uiso 1 1 calc R U . . .
H9B H 1.0146 0.1821 0.5716 0.020 Uiso 1 1 calc R U . . .
C1 C 0.8724(5) 0.4481(3) 0.52020(17) 0.0139(10) Uani 1 1 d . . . . .
C2 C 0.7257(5) 0.4117(2) 0.50786(17) 0.0159(10) Uani 1 1 d . . . . .
C17 C 0.9278(5) 0.5370(2) 0.38237(16) 0.0152(10) Uani 1 1 d . . . . .
C11 C 0.8568(5) 0.2190(3) 0.70969(18) 0.0210(10) Uani 1 1 d . . . . .
H11A H 0.8237 0.1718 0.7302 0.025 Uiso 1 1 calc R U . . .
H11B H 0.7679 0.2574 0.7053 0.025 Uiso 1 1 calc R U . . .
C4 C 0.5927(5) 0.4583(2) 0.49599(17) 0.0177(10) Uani 1 1 d . . . . .
H4 H 0.4942 0.4327 0.4875 0.021 Uiso 1 1 calc R U . . .
C20 C 1.2096(5) 0.5479(3) 0.40591(17) 0.0209(10) Uani 1 1 d . . . . .
H20 H 1.3084 0.5223 0.4135 0.025 Uiso 1 1 calc R U . . .
C27 C 0.9413(5) 0.3066(3) 0.19058(17) 0.0193(10) Uani 1 1 d . . . . .
H27A H 0.9713 0.2590 0.1698 0.023 Uiso 1 1 calc R U . . .
H27B H 1.0316 0.3442 0.1942 0.023 Uiso 1 1 calc R U . . .
C30 C 0.6784(5) 0.5615(2) 0.15817(18) 0.0200(10) Uani 1 1 d . . . . .
H30A H 0.7902 0.5762 0.1655 0.024 Uiso 1 1 calc R U . . .
H30B H 0.6375 0.5897 0.1250 0.024 Uiso 1 1 calc R U . . .
C23 C 0.9205(5) 0.6231(2) 0.38287(17) 0.0172(10) Uani 1 1 d . . . . .
C32 C 0.5479(5) 0.5939(3) 0.28997(18) 0.0203(10) Uani 1 1 d . . . . .
H32A H 0.4520 0.5608 0.2826 0.024 Uiso 1 1 calc R U . . .
H32B H 0.5191 0.6511 0.2820 0.024 Uiso 1 1 calc R U . . .
C6 C 0.7459(6) 0.5795(3) 0.50881(19) 0.0190(11) Uani 1 1 d . . . . .
H6 H 0.7530 0.6370 0.5084 0.023 Uiso 1 1 calc R U . . .
C26 C 0.9048(5) 0.3421(2) 0.28085(16) 0.0196(10) Uani 1 1 d . . . . .
H26A H 0.8150 0.3784 0.2708 0.024 Uiso 1 1 calc R U . . .
H26B H 1.0019 0.3748 0.2835 0.024 Uiso 1 1 calc R U . . .
C7 C 0.8797(5) 0.5335(2) 0.52174(17) 0.0154(10) Uani 1 1 d . . . . .
C12 C 0.9918(5) 0.2598(3) 0.74158(18) 0.0194(10) Uani 1 1 d . . . . .
H12A H 0.9730 0.2609 0.7797 0.023 Uiso 1 1 calc R U . . .
H12B H 1.0890 0.2287 0.7383 0.023 Uiso 1 1 calc R U . . .
C10 C 0.8938(5) 0.2546(2) 0.61922(18) 0.0210(10) Uani 1 1 d . . . . .
H10A H 0.9822 0.2920 0.6290 0.025 Uiso 1 1 calc R U . . .
H10B H 0.7952 0.2861 0.6163 0.025 Uiso 1 1 calc R U . . .
C16 C 1.2596(5) 0.5026(3) 0.61167(17) 0.0171(9) Uani 1 1 d . . . . .
H16A H 1.3549 0.4688 0.6178 0.020 Uiso 1 1 calc R U . . .
H16B H 1.2901 0.5595 0.6201 0.020 Uiso 1 1 calc R U . . .
C15 C 1.1444(5) 0.4756(3) 0.64962(17) 0.0216(11) Uani 1 1 d . . . . .
H15A H 1.0425 0.5033 0.6414 0.026 Uiso 1 1 calc R U . . .
H15B H 1.1277 0.4163 0.6472 0.026 Uiso 1 1 calc R U . . .
C3 C 0.7148(5) 0.3204(2) 0.50527(19) 0.0203(10) Uani 1 1 d . . . . .
H3A H 0.6572 0.3034 0.4711 0.024 Uiso 1 1 calc R U . . .
H3B H 0.6579 0.2998 0.5348 0.024 Uiso 1 1 calc R U . . .
C29 C 0.6668(5) 0.4711(2) 0.14875(18) 0.0217(11) Uani 1 1 d . . . . .
H29A H 0.5670 0.4508 0.1602 0.026 Uiso 1 1 calc R U . . .
H29B H 0.6672 0.4598 0.1102 0.026 Uiso 1 1 calc R U . . .
C22 C 1.0549(5) 0.6692(3) 0.39543(17) 0.0176(10) Uani 1 1 d . . . . .
H22 H 1.0475 0.7266 0.3964 0.021 Uiso 1 1 calc R U . . .
C28 C 0.8061(5) 0.3483(2) 0.15981(17) 0.0180(10) Uani 1 1 d . . . . .
H28A H 0.8209 0.3479 0.1213 0.022 Uiso 1 1 calc R U . . .
H28B H 0.7081 0.3189 0.1647 0.022 Uiso 1 1 calc R U . . .
C19 C 1.0877(5) 0.4099(2) 0.39414(19) 0.0192(10) Uani 1 1 d . . . . .
H19A H 1.1472 0.3909 0.4275 0.023 Uiso 1 1 calc R U . . .
H19B H 1.1424 0.3914 0.3635 0.023 Uiso 1 1 calc R U . . .
C5 C 0.6031(5) 0.5427(3) 0.49652(18) 0.0200(10) Uani 1 1 d . . . . .
H5 H 0.5119 0.5747 0.4884 0.024 Uiso 1 1 calc R U . . .
C21 C 1.1988(5) 0.6323(3) 0.40651(17) 0.0201(10) Uani 1 1 d . . . . .
H21 H 1.2901 0.6643 0.4145 0.024 Uiso 1 1 calc R U . . .
C31 C 0.6646(5) 0.5675(3) 0.25260(18) 0.0204(10) Uani 1 1 d . . . . .
H31A H 0.7664 0.5949 0.2615 0.024 Uiso 1 1 calc R U . . .
H31B H 0.6809 0.5081 0.2546 0.024 Uiso 1 1 calc R U . . .
O2 O 1.0101(3) 0.34084(17) 0.72294(11) 0.0185(7) Uani 1 1 d . . . . .
C24 C 0.7655(5) 0.6628(2) 0.3697(2) 0.0213(10) Uani 1 1 d . . . . .
H24A H 0.7672 0.6953 0.3367 0.026 Uiso 1 1 calc R U . . .
H24B H 0.7432 0.6997 0.3989 0.026 Uiso 1 1 calc R U . . .
C14 C 1.1289(5) 0.4717(2) 0.74361(17) 0.0196(10) Uani 1 1 d . . . . .
H14A H 1.0184 0.4885 0.7356 0.024 Uiso 1 1 calc R U . . .
H14B H 1.1710 0.5003 0.7765 0.024 Uiso 1 1 calc R U . . .
C13 C 1.1324(5) 0.3819(2) 0.75468(19) 0.0218(11) Uani 1 1 d . . . . .
H13A H 1.2347 0.3595 0.7470 0.026 Uiso 1 1 calc R U . . .
H13B H 1.1209 0.3725 0.7929 0.026 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br2 Ni2 2.3787(7) . ?
Ni1 Br1 2.3744(7) . ?
Ni1 S1 2.1620(12) . ?
Ni1 S2 2.1590(11) . ?
Ni1 C1 1.895(4) . ?
Ni2 S4 2.1593(11) . ?
Ni2 S3 2.1476(12) . ?
Ni2 C17 1.882(4) . ?
S4 C32 1.806(4) . ?
S4 C24 1.819(4) . ?
S3 C25 1.804(4) . ?
S3 C19 1.827(4) . ?
S1 C9 1.813(4) . ?
S1 C3 1.827(4) . ?
S2 C8 1.813(5) . ?
S2 C16 1.808(4) . ?
C8 C7 1.506(6) . ?
O5 C29 1.428(5) . ?
O5 C28 1.424(5) . ?
O1 C11 1.428(5) . ?
O1 C10 1.429(5) . ?
O3 C15 1.420(5) . ?
O3 C14 1.419(5) . ?
O6 C30 1.420(5) . ?
O6 C31 1.432(5) . ?
C18 C17 1.405(6) . ?
C18 C20 1.399(6) . ?
C18 C19 1.502(5) . ?
C25 C26 1.504(5) . ?
O4 C27 1.422(5) . ?
O4 C26 1.417(5) . ?
C9 C10 1.502(6) . ?
C1 C2 1.402(6) . ?
C1 C7 1.410(6) . ?
C2 C4 1.384(6) . ?
C2 C3 1.509(5) . ?
C17 C23 1.421(6) . ?
C11 C12 1.503(6) . ?
C4 C5 1.394(6) . ?
C20 C21 1.395(6) . ?
C27 C28 1.498(6) . ?
C30 C29 1.511(6) . ?
C23 C22 1.391(6) . ?
C23 C24 1.491(6) . ?
C32 C31 1.506(6) . ?
C6 C7 1.388(6) . ?
C6 C5 1.376(6) . ?
C12 O2 1.429(5) . ?
C16 C15 1.509(5) . ?
C22 C21 1.381(6) . ?
O2 C13 1.426(5) . ?
C14 C13 1.506(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ni1 Br1 93.22(4) . . ?
S2 Ni1 Br1 91.44(4) . . ?
S2 Ni1 S1 170.99(5) . . ?
C1 Ni1 Br1 179.16(14) . . ?
C1 Ni1 S1 87.51(13) . . ?
C1 Ni1 S2 87.89(13) . . ?
S4 Ni2 Br2 91.49(4) . . ?
S3 Ni2 Br2 93.48(4) . . ?
S3 Ni2 S4 171.51(5) . . ?
C17 Ni2 Br2 177.71(13) . . ?
C17 Ni2 S4 88.24(13) . . ?
C17 Ni2 S3 87.06(13) . . ?
C32 S4 Ni2 105.74(14) . . ?
C32 S4 C24 103.2(2) . . ?
C24 S4 Ni2 102.58(14) . . ?
C25 S3 Ni2 110.85(15) . . ?
C25 S3 C19 102.7(2) . . ?
C19 S3 Ni2 103.84(14) . . ?
C9 S1 Ni1 109.40(14) . . ?
C9 S1 C3 102.5(2) . . ?
C3 S1 Ni1 103.10(13) . . ?
C8 S2 Ni1 103.27(15) . . ?
C16 S2 Ni1 106.24(14) . . ?
C16 S2 C8 103.0(2) . . ?
C7 C8 S2 109.0(3) . . ?
C28 O5 C29 111.2(3) . . ?
C11 O1 C10 114.7(3) . . ?
C14 O3 C15 114.4(3) . . ?
C30 O6 C31 114.3(3) . . ?
C17 C18 C19 119.2(4) . . ?
C20 C18 C17 121.1(4) . . ?
C20 C18 C19 119.7(4) . . ?
C26 C25 S3 114.2(3) . . ?
C26 O4 C27 115.3(3) . . ?
C10 C9 S1 114.1(3) . . ?
C2 C1 Ni1 121.2(3) . . ?
C2 C1 C7 118.0(4) . . ?
C7 C1 Ni1 120.8(3) . . ?
C1 C2 C3 119.1(4) . . ?
C4 C2 C1 121.0(4) . . ?
C4 C2 C3 119.8(4) . . ?
C18 C17 Ni2 121.5(3) . . ?
C18 C17 C23 117.5(4) . . ?
C23 C17 Ni2 120.9(3) . . ?
O1 C11 C12 114.6(4) . . ?
C2 C4 C5 120.0(4) . . ?
C21 C20 C18 120.1(4) . . ?
O4 C27 C28 114.7(4) . . ?
O6 C30 C29 115.1(4) . . ?
C17 C23 C24 118.3(4) . . ?
C22 C23 C17 120.7(4) . . ?
C22 C23 C24 121.0(4) . . ?
C31 C32 S4 115.4(3) . . ?
C5 C6 C7 120.7(4) . . ?
O4 C26 C25 107.0(3) . . ?
C1 C7 C8 118.8(4) . . ?
C6 C7 C8 120.8(4) . . ?
C6 C7 C1 120.4(4) . . ?
O2 C12 C11 110.3(3) . . ?
O1 C10 C9 105.7(3) . . ?
C15 C16 S2 114.5(3) . . ?
O3 C15 C16 105.2(3) . . ?
C2 C3 S1 108.1(3) . . ?
O5 C29 C30 110.7(3) . . ?
C21 C22 C23 120.8(4) . . ?
O5 C28 C27 110.2(3) . . ?
C18 C19 S3 107.0(3) . . ?
C6 C5 C4 119.8(4) . . ?
C22 C21 C20 119.7(4) . . ?
O6 C31 C32 105.0(3) . . ?
C13 O2 C12 111.0(3) . . ?
C23 C24 S4 109.8(3) . . ?
O3 C14 C13 115.7(4) . . ?
O2 C13 C14 111.2(3) . . ?

_shelx_estimated_absorpt_T_max   0.870
_shelx_estimated_absorpt_T_min   0.750
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-2
_database_code_depnum_ccdc_archive 'CCDC 1023019'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_helm138_0m
_audit_creation_date             2013-01-21
_audit_creation_method           
;
  Olex2 1.2
  (compiled 2012.11.06 svn.r2526, GUI svn.r4372)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 [Ni(L)(mu-Br)Li]N(OTf)2 
;
_chemical_formula_moiety         'C18 H23 Br F6 Li N Ni O7 S4'
_chemical_formula_sum            'C18 H23 Br F6 Li N Ni O7 S4'
_chemical_formula_weight         753.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   8.0944(6)
_cell_length_b                   9.0875(6)
_cell_length_c                   19.2405(13)
_cell_angle_alpha                88.473(3)
_cell_angle_beta                 85.212(3)
_cell_angle_gamma                71.110(3)
_cell_volume                     1334.39(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    513
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.16
_cell_measurement_theta_min      2.60
_exptl_absorpt_coefficient_mu    2.620
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0782 before and 0.0432 after correction.
The Ratio of minimum to maximum transmission is 0.7716.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22490
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         1.06
_diffrn_ambient_temperature      140.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                4902
_reflns_number_total             6216
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         6216
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0349P)²+2.0725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0899
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  {H3A,H3B} of C3, H4 of C4, H5 of C5, H6 of C6, {H8A,H8B} of C8, {H9A,H9B}
  of C9, {H10A,H10B} of C10, {H11A,H11B} of C11, {H12A,H12B} of C12, {H13A,
  H13B} of C13, {H14A,H14B} of C14, {H15A,H15B} of C15, {H16A,H16B,H16C,H16D}
  of C16, {H15C,H15D} of C15A, {H14C,H14D} of C14A, {H13C,H13D} of C13A, {H11C,
  H11D} of C11A, {H12C,H12D} of C12A
2. Uiso/Uaniso restraints and constraints
Uanis(F2) = Uanis(F3A) = Uanis(F1A) = Uanis(F3) = Uanis(C17) = Uanis(C17A) = Uanis(F2A) = Uanis(F1)
3. Others
 Sof(O2)=Sof(O3)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=
 Sof(H15B)=Sof(H16A)=Sof(H16B)=1-Sof(O3)=1-Sof(O3)=1-Sof(O3)=1-Sof(O3)=1-
 Sof(O3)=1-Sof(O3)=1-Sof(O3)=1-Sof(O3)=1-Sof(O3)=1-Sof(O3)=1-Sof(O3)=1-Sof(O3)=
 1-Sof(O3)=1-Sof(O3)=1-Sof(O3)=1-Sof(O3)=1-Sof(O3)=1-Sof(O3)=1-Sof(O3)=1-
 Sof(O3)=Sof(Li1A)
 Sof(F1)=Sof(F2)=1-Sof(F2)=1-Sof(F2)=1-Sof(F2)=Sof(F1A)=1-Sof(F2)=Sof(C17A)
4.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
  C16(H16C,H16D), C15A(H15C,H15D), C14A(H14C,H14D), C13A(H13C,H13D), C11A(H11C,
 H11D), C12A(H12C,H12D)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.24110(4) 0.46511(4) 0.151485(17) 0.03180(10) Uani 1 1 d . . .
Ni1 Ni 0.39780(5) 0.64076(4) 0.115318(19) 0.01980(10) Uani 1 1 d . . .
S1 S 0.62033(9) 0.44833(9) 0.07539(4) 0.02262(16) Uani 1 1 d . . .
S2 S 0.17830(10) 0.85427(10) 0.12410(4) 0.02834(18) Uani 1 1 d . . .
S3 S 0.52109(10) 0.13914(9) 0.32103(4) 0.02474(17) Uani 1 1 d . . .
S4 S 0.15671(10) 0.26047(11) 0.34601(4) 0.0351(2) Uani 1 1 d . . .
F1 F 0.7722(6) 0.1397(7) 0.3992(3) 0.0520(7) Uani 0.528(4) 1 d P A 1
F2 F 0.5243(7) 0.2608(7) 0.4456(3) 0.0520(7) Uani 0.528(4) 1 d P A 1
F3 F 0.6031(7) -0.0546(8) 0.4194(3) 0.0520(7) Uani 0.472(4) 1 d P A 2
F4 F 0.1905(3) 0.3092(3) 0.47706(11) 0.0543(6) Uani 1 1 d . . .
F5 F -0.0735(3) 0.3549(3) 0.45144(12) 0.0688(8) Uani 1 1 d . . .
F6 F 0.0960(3) 0.1194(3) 0.46142(12) 0.0519(6) Uani 1 1 d . . .
O1 O 0.5960(4) 0.5554(3) 0.23314(13) 0.0481(7) Uani 1 1 d . . .
O2 O 0.4745(12) 0.5971(7) 0.3663(3) 0.0258(15) Uani 0.501(7) 1 d P A 1
O3 O 0.2035(7) 0.7339(5) 0.2894(2) 0.0221(12) Uani 0.501(7) 1 d P A 1
O4 O 0.5247(3) 0.2890(3) 0.29952(12) 0.0350(6) Uani 1 1 d . A .
O5 O 0.6267(3) 0.0104(3) 0.28060(17) 0.0568(8) Uani 1 1 d . A .
O6 O 0.1665(4) 0.4133(3) 0.33303(14) 0.0526(8) Uani 1 1 d . A .
O7 O 0.0272(3) 0.2153(5) 0.31475(15) 0.0704(10) Uani 1 1 d . A .
N1 N 0.3341(3) 0.1238(3) 0.33868(15) 0.0291(6) Uani 1 1 d . A .
C1 C 0.5342(4) 0.7727(4) 0.09144(16) 0.0226(6) Uani 1 1 d . . .
C2 C 0.7054(4) 0.7129(4) 0.05968(15) 0.0215(6) Uani 1 1 d . A .
C3 C 0.7802(4) 0.5420(4) 0.04445(15) 0.0243(6) Uani 1 1 d . A .
H3A H 0.8893 0.4964 0.0681 0.029 Uiso 1 1 calc R . .
H3B H 0.8086 0.5251 -0.0064 0.029 Uiso 1 1 calc R . .
C4 C 0.8015(4) 0.8124(4) 0.04090(17) 0.0292(7) Uani 1 1 d . . .
H4 H 0.9174 0.7710 0.0198 0.035 Uiso 1 1 calc R A .
C5 C 0.7299(5) 0.9705(4) 0.0526(2) 0.0381(9) Uani 1 1 d . A .
H5 H 0.7959 1.0375 0.0391 0.046 Uiso 1 1 calc R . .
C6 C 0.5623(5) 1.0309(4) 0.0841(2) 0.0434(10) Uani 1 1 d . . .
H6 H 0.5124 1.1398 0.0918 0.052 Uiso 1 1 calc R A .
C7 C 0.4670(4) 0.9328(4) 0.1044(2) 0.0345(8) Uani 1 1 d . A .
C8 C 0.2860(5) 0.9950(5) 0.1412(3) 0.0526(12) Uani 1 1 d . A .
H8A H 0.2215 1.0984 0.1225 0.063 Uiso 1 1 calc R . .
H8B H 0.2928 1.0046 0.1919 0.063 Uiso 1 1 calc R . .
C9 C 0.7171(4) 0.3433(4) 0.15147(19) 0.0366(8) Uani 1 1 d . A .
H9A H 0.6373 0.2895 0.1733 0.044 Uiso 1 1 calc R . .
H9B H 0.8283 0.2625 0.1358 0.044 Uiso 1 1 calc R . .
C10 C 0.7537(6) 0.4412(6) 0.2059(2) 0.0560(13) Uani 1 1 d . A .
H10A H 0.8100 0.3738 0.2443 0.067 Uiso 1 1 calc R . .
H10B H 0.8359 0.4936 0.1851 0.067 Uiso 1 1 calc R . .
C11 C 0.6739(15) 0.6387(12) 0.2754(5) 0.038(2) Uani 0.501(7) 1 d P A 1
H11A H 0.6153 0.7521 0.2710 0.045 Uiso 0.501(7) 1 calc PR A 1
H11B H 0.7997 0.6150 0.2602 0.045 Uiso 0.501(7) 1 calc PR A 1
C12 C 0.6530(13) 0.5893(12) 0.3490(5) 0.035(2) Uani 0.501(7) 1 d P A 1
H12A H 0.7314 0.4815 0.3553 0.042 Uiso 0.501(7) 1 calc PR A 1
H12B H 0.6855 0.6581 0.3805 0.042 Uiso 0.501(7) 1 calc PR A 1
C13 C 0.3638(14) 0.7517(9) 0.3837(5) 0.041(2) Uani 0.501(7) 1 d P A 1
H13A H 0.4104 0.8286 0.3589 0.050 Uiso 0.501(7) 1 calc PR A 1
H13B H 0.3590 0.7693 0.4345 0.050 Uiso 0.501(7) 1 calc PR A 1
C14 C 0.1850(13) 0.7697(9) 0.3624(4) 0.0306(18) Uani 0.501(7) 1 d P A 1
H14A H 0.1348 0.6978 0.3894 0.037 Uiso 0.501(7) 1 calc PR A 1
H14B H 0.1062 0.8775 0.3710 0.037 Uiso 0.501(7) 1 calc PR A 1
C15 C 0.0380(8) 0.7581(8) 0.2604(4) 0.0266(17) Uani 0.501(7) 1 d P A 1
H15A H -0.0589 0.7968 0.2971 0.032 Uiso 0.501(7) 1 calc PR A 1
H15B H 0.0336 0.6583 0.2426 0.032 Uiso 0.501(7) 1 calc PR A 1
C16 C 0.0153(4) 0.8822(4) 0.19792(18) 0.0312(7) Uani 1 1 d . A .
H16A H 0.0028 0.9837 0.2191 0.037 Uiso 0.501(7) 1 calc PR A 1
H16B H -0.0978 0.8927 0.1787 0.037 Uiso 0.501(7) 1 calc PR A 1
H16C H -0.0773 0.9836 0.1930 0.037 Uiso 0.499(7) 1 calc PR A 2
H16D H -0.0400 0.7997 0.1973 0.037 Uiso 0.499(7) 1 calc PR A 2
C17 C 0.6160(18) 0.0877(15) 0.3993(7) 0.0520(7) Uani 0.472(4) 1 d P A 2
C18 C 0.0901(5) 0.2603(5) 0.43951(19) 0.0398(9) Uani 1 1 d . A .
Li1 Li 0.321(3) 0.506(3) 0.2817(12) 0.031(4) Uani 0.499(7) 1 d P A 2
O3A O 0.0981(9) 0.7345(5) 0.2983(3) 0.0271(14) Uani 0.499(7) 1 d P A 2
C15A C 0.0901(9) 0.8783(8) 0.2653(3) 0.0304(18) Uani 0.499(7) 1 d P A 2
H15C H 0.2089 0.8874 0.2580 0.037 Uiso 0.499(7) 1 calc PR A 2
H15D H 0.0157 0.9661 0.2950 0.037 Uiso 0.499(7) 1 calc PR A 2
C14A C 0.0891(11) 0.7467(8) 0.3728(3) 0.0255(16) Uani 0.499(7) 1 d P A 2
H14C H 0.0549 0.6598 0.3945 0.031 Uiso 0.499(7) 1 calc PR A 2
H14D H -0.0011 0.8454 0.3882 0.031 Uiso 0.499(7) 1 calc PR A 2
C13A C 0.2635(13) 0.7421(9) 0.3962(4) 0.0311(18) Uani 0.499(7) 1 d P A 2
H13C H 0.2961 0.8320 0.3771 0.037 Uiso 0.499(7) 1 calc PR A 2
H13D H 0.2589 0.7452 0.4477 0.037 Uiso 0.499(7) 1 calc PR A 2
O2A O 0.3886(10) 0.5988(9) 0.3701(4) 0.0291(15) Uani 0.499(7) 1 d P A 2
C11A C 0.5889(12) 0.6727(12) 0.2887(6) 0.037(2) Uani 0.499(7) 1 d P A 2
H11C H 0.4907 0.7695 0.2820 0.045 Uiso 0.499(7) 1 calc PR A 2
H11D H 0.6991 0.6985 0.2849 0.045 Uiso 0.499(7) 1 calc PR A 2
C12A C 0.5632(16) 0.6042(13) 0.3608(5) 0.038(3) Uani 0.499(7) 1 d P A 2
H12C H 0.6480 0.4982 0.3643 0.045 Uiso 0.499(7) 1 calc PR A 2
H12D H 0.5829 0.6697 0.3975 0.045 Uiso 0.499(7) 1 calc PR A 2
F2A F 0.7900(7) 0.0543(8) 0.3933(3) 0.0520(7) Uani 0.472(4) 1 d P A 2
F1A F 0.6062(6) 0.0117(7) 0.4455(3) 0.0520(7) Uani 0.528(4) 1 d P A 1
F3A F 0.5428(8) 0.1842(8) 0.4513(3) 0.0520(7) Uani 0.472(4) 1 d P A 2
C17A C 0.6131(17) 0.1310(13) 0.4092(7) 0.0520(7) Uani 0.528(4) 1 d P A 1
Li1A Li 0.389(2) 0.509(3) 0.2844(12) 0.028(4) Uani 0.501(7) 1 d P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Ni1 2.3969(5) . ?
Br1 Li1 2.70(2) . ?
Br1 Li1A 3.00(2) . ?
Ni1 S1 2.1665(8) . ?
Ni1 S2 2.1645(9) . ?
Ni1 C1 1.901(3) . ?
S1 C3 1.819(3) . ?
S1 C9 1.816(3) . ?
S2 C8 1.815(4) . ?
S2 C16 1.820(3) . ?
S3 O4 1.421(2) . ?
S3 O5 1.413(3) . ?
S3 N1 1.573(3) . ?
S3 C17 1.733(12) . ?
S3 C17A 1.900(11) . ?
S4 O6 1.430(3) . ?
S4 O7 1.423(3) . ?
S4 N1 1.563(3) . ?
S4 C18 1.835(4) . ?
F1 C17A 1.314(12) . ?
F2 C17A 1.344(13) . ?
F3 C17 1.373(13) . ?
F4 C18 1.315(4) . ?
F5 C18 1.329(4) . ?
F6 C18 1.324(5) . ?
O1 C10 1.428(6) . ?
O1 C11 1.435(9) . ?
O1 Li1 2.51(2) . ?
O1 C11A 1.514(10) . ?
O1 Li1A 2.030(19) . ?
O2 C12 1.434(10) . ?
O2 C13 1.431(10) . ?
O2 Li1A 2.05(2) . ?
O3 C14 1.436(8) . ?
O3 C15 1.443(9) . ?
O3 Li1A 2.11(2) . ?
O4 Li1 2.16(2) . ?
O4 Li1A 1.97(2) . ?
O6 Li1 1.92(2) . ?
O6 Li1A 2.359(19) . ?
C1 C2 1.406(4) . ?
C1 C7 1.400(4) . ?
C2 C3 1.500(4) . ?
C2 C4 1.394(4) . ?
C4 C5 1.381(5) . ?
C5 C6 1.381(5) . ?
C6 C7 1.386(5) . ?
C7 C8 1.509(5) . ?
C9 C10 1.499(6) . ?
C11 C12 1.487(13) . ?
C13 C14 1.494(11) . ?
C15 C16 1.606(8) . ?
C16 C15A 1.471(7) . ?
C17 F2A 1.337(14) . ?
C17 F3A 1.316(14) . ?
Li1 O3A 2.28(2) . ?
Li1 O2A 2.11(2) . ?
O3A C15A 1.421(8) . ?
O3A C14A 1.436(8) . ?
C14A C13A 1.504(11) . ?
C13A O2A 1.439(10) . ?
O2A C12A 1.426(11) . ?
C11A C12A 1.532(15) . ?
F1A C17A 1.287(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ni1 Br1 Li1 85.8(4) . . ?
Ni1 Br1 Li1A 78.3(4) . . ?
Li1 Br1 Li1A 9.8(6) . . ?
S1 Ni1 Br1 90.60(3) . . ?
S2 Ni1 Br1 97.72(3) . . ?
S2 Ni1 S1 163.40(4) . . ?
C1 Ni1 Br1 175.78(9) . . ?
C1 Ni1 S1 87.55(9) . . ?
C1 Ni1 S2 85.03(9) . . ?
C3 S1 Ni1 103.22(10) . . ?
C9 S1 Ni1 105.87(13) . . ?
C9 S1 C3 102.00(15) . . ?
C8 S2 Ni1 101.55(12) . . ?
C8 S2 C16 102.53(19) . . ?
C16 S2 Ni1 119.62(11) . . ?
O4 S3 N1 115.87(15) . . ?
O4 S3 C17 110.6(4) . . ?
O4 S3 C17A 98.8(3) . . ?
O5 S3 O4 117.51(15) . . ?
O5 S3 N1 109.62(15) . . ?
O5 S3 C17 98.7(5) . . ?
O5 S3 C17A 109.1(4) . . ?
N1 S3 C17 102.1(5) . . ?
N1 S3 C17A 104.3(4) . . ?
C17 S3 C17A 12.7(6) . . ?
O6 S4 N1 116.26(16) . . ?
O6 S4 C18 104.27(18) . . ?
O7 S4 O6 119.0(2) . . ?
O7 S4 N1 108.82(18) . . ?
O7 S4 C18 103.14(18) . . ?
N1 S4 C18 103.06(16) . . ?
C10 O1 C11 97.9(5) . . ?
C10 O1 Li1 126.3(6) . . ?
C10 O1 C11A 124.0(4) . . ?
C10 O1 Li1A 125.2(7) . . ?
C11 O1 Li1 118.4(7) . . ?
C11 O1 C11A 26.7(4) . . ?
C11 O1 Li1A 112.7(8) . . ?
C11A O1 Li1 94.5(6) . . ?
C11A O1 Li1A 90.2(7) . . ?
Li1A O1 Li1 7.6(10) . . ?
C12 O2 Li1A 108.6(8) . . ?
C13 O2 C12 112.2(7) . . ?
C13 O2 Li1A 111.7(8) . . ?
C14 O3 C15 113.0(6) . . ?
C14 O3 Li1A 102.7(7) . . ?
C15 O3 Li1A 118.3(6) . . ?
S3 O4 Li1 132.8(5) . . ?
S3 O4 Li1A 147.0(5) . . ?
Li1A O4 Li1 14.9(6) . . ?
S4 O6 Li1 137.5(7) . . ?
S4 O6 Li1A 133.6(6) . . ?
Li1 O6 Li1A 9.7(10) . . ?
S4 N1 S3 126.34(17) . . ?
C2 C1 Ni1 121.1(2) . . ?
C7 C1 Ni1 121.0(2) . . ?
C7 C1 C2 117.9(3) . . ?
C1 C2 C3 119.0(3) . . ?
C4 C2 C1 120.1(3) . . ?
C4 C2 C3 120.8(3) . . ?
C2 C3 S1 109.08(19) . . ?
C5 C4 C2 120.7(3) . . ?
C6 C5 C4 119.8(3) . . ?
C5 C6 C7 120.0(3) . . ?
C1 C7 C8 117.5(3) . . ?
C6 C7 C1 121.4(3) . . ?
C6 C7 C8 121.1(3) . . ?
C7 C8 S2 105.4(2) . . ?
C10 C9 S1 115.3(3) . . ?
O1 C10 C9 111.0(3) . . ?
O1 C11 C12 107.9(7) . . ?
O2 C12 C11 109.5(8) . . ?
O2 C13 C14 108.0(7) . . ?
O3 C14 C13 107.0(6) . . ?
O3 C15 C16 109.7(4) . . ?
C15 C16 S2 121.5(3) . . ?
C15A C16 S2 112.7(3) . . ?
C15A C16 C15 49.7(4) . . ?
F3 C17 S3 108.5(7) . . ?
F2A C17 S3 113.4(9) . . ?
F2A C17 F3 100.4(9) . . ?
F3A C17 S3 115.0(9) . . ?
F3A C17 F3 106.7(10) . . ?
F3A C17 F2A 111.6(8) . . ?
F4 C18 S4 111.7(3) . . ?
F4 C18 F5 107.9(3) . . ?
F4 C18 F6 108.2(3) . . ?
F5 C18 S4 109.4(2) . . ?
F6 C18 S4 111.3(3) . . ?
F6 C18 F5 108.2(3) . . ?
O1 Li1 Br1 90.5(7) . . ?
O4 Li1 Br1 102.0(9) . . ?
O4 Li1 O1 76.4(6) . . ?
O4 Li1 O3A 162.9(12) . . ?
O6 Li1 Br1 98.6(7) . . ?
O6 Li1 O1 161.1(12) . . ?
O6 Li1 O4 85.5(9) . . ?
O6 Li1 O3A 85.6(8) . . ?
O6 Li1 O2A 95.1(10) . . ?
O3A Li1 Br1 93.8(7) . . ?
O3A Li1 O1 110.4(9) . . ?
O2A Li1 Br1 163.1(11) . . ?
O2A Li1 O1 79.4(6) . . ?
O2A Li1 O4 88.8(8) . . ?
O2A Li1 O3A 77.5(8) . . ?
C15A O3A Li1 125.8(7) . . ?
C15A O3A C14A 111.5(5) . . ?
C14A O3A Li1 100.0(7) . . ?
O3A C15A C16 107.9(5) . . ?
O3A C14A C13A 110.5(6) . . ?
O2A C13A C14A 106.5(6) . . ?
C13A O2A Li1 115.4(8) . . ?
C12A O2A Li1 111.5(8) . . ?
C12A O2A C13A 113.2(8) . . ?
O1 C11A C12A 109.3(7) . . ?
O2A C12A C11A 108.4(9) . . ?
F1 C17A S3 108.4(8) . . ?
F1 C17A F2 103.5(7) . . ?
F2 C17A S3 109.7(7) . . ?
F1A C17A S3 112.8(7) . . ?
F1A C17A F1 113.1(9) . . ?
F1A C17A F2 109.0(10) . . ?
O1 Li1A Br1 92.9(8) . . ?
O1 Li1A O2 81.2(7) . . ?
O1 Li1A O3 100.1(9) . . ?
O1 Li1A O6 170.0(12) . . ?
O2 Li1A Br1 165.0(10) . . ?
O2 Li1A O3 80.4(8) . . ?
O2 Li1A O6 106.0(10) . . ?
O3 Li1A Br1 87.1(7) . . ?
O3 Li1A O6 88.1(7) . . ?
O4 Li1A Br1 97.4(8) . . ?
O4 Li1A O1 93.2(8) . . ?
O4 Li1A O2 96.6(9) . . ?
O4 Li1A O3 165.7(12) . . ?
O4 Li1A O6 79.2(7) . . ?
O6 Li1A Br1 81.7(5) . . ?




_database_code_depnum_ccdc_archive 'CCDC 1023020'
